9HWW

Crystal structure of the Keap1 Kelch domain in complex with the small molecule UCAB#1032 at 1.61 Angstrom resolution

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	103.337, 103.337, 55.025
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.750 - 1.610
R-factor	0.166
Rwork	0.165
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.063
Data reduction software	XDS (20220604)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.870	1.670
High resolution limit [Å]	1.610	1.610
Rmerge	0.244	2.285
Rmeas	0.250	2.341
Rpim	0.055	0.507
Total number of observations	898388	87260
Number of reflections	43316	4197
<I/σ(I)>	14.6	1.3
Completeness [%]	99.7
Redundancy	20.7	20.8
CC(1/2)	0.998	0.612

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.5 M AMMONIUM SULFATE, 0.1 M SODIUM CITRATE TRIBASIC DIHYDRATE PH 5.6 AND 1.0 M LITHIUM SULFATE MONOHYDRATE